#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:45:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180447 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/16/7211662.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7211662
loop_
_publ_author_name
'Han, Zheng-Bo'
'Zhang, Guo-Xin'
_publ_section_title
;
 Solvothermal synthesis of two unique metal--organic frameworks: a 3-fold
 interpenetrating (3,4,5)-connected network and a 2-fold interpenetrating
 (4,5)-connected network
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              348
_journal_paper_doi               10.1039/b912158g
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C17 H22 N4 Na O12 Zn'
_chemical_formula_weight         562.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.545(5)
_cell_length_b                   13.381(2)
_cell_length_c                   8.679(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2305.1(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2494
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.7731
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bolock
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2107
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0767P)²+4.9042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                1345
_reflns_number_total             2107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912158g.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2305.2(10)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7211662
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.65031(6) 0.5000 0.68991(12) 0.0522(4) Uani 1 2 d S
C1 C 0.4880(3) 0.9087(5) 0.7477(10) 0.072(2) Uani 1 1 d .
C2 C 0.5790(4) 1.0000 0.7116(10) 0.0475(19) Uani 1 2 d S
C3 C 0.5792(3) 0.8163(4) 0.7113(7) 0.0535(15) Uani 1 1 d .
H3A H 0.6072 0.8251 0.6478 0.064 Uiso 1 1 calc R
H3B H 0.5447 0.7675 0.6533 0.064 Uiso 1 1 calc R
C4 C 0.6218(3) 0.7772(4) 0.8829(7) 0.0549(15) Uani 1 1 d .
H4A H 0.5955 0.7785 0.9515 0.066 Uiso 1 1 calc R
H4B H 0.6601 0.8214 0.9341 0.066 Uiso 1 1 calc R
C5 C 0.6476(3) 0.6716(4) 0.8817(8) 0.0559(15) Uani 1 1 d .
C6 C 0.4002(8) 1.0000 0.8443(13) 0.097(4) Uani 0.50 2 d SP
C6' C 0.4002(8) 1.0000 0.8443(13) 0.097(4) Uani 0.50 2 d SP
C7 C 0.3396(7) 1.0000 0.707(2) 0.048(4) Uani 0.50 2 d SPDU
C7' C 0.3681(13) 1.0000 0.668(3) 0.085(7) Uani 0.50 2 d SPU
C8 C 0.2997(12) 1.0000 0.794(3) 0.052(8) Uani 0.50 2 d SPDU
C8' C 0.2786(12) 1.0000 0.750(3) 0.041(6) Uani 0.50 2 d SPU
C9 C 0.5700(4) 0.5846(5) 0.3534(9) 0.079(2) Uani 1 1 d .
H9A H 0.5811 0.6448 0.4112 0.095 Uiso 1 1 calc R
C10 C 0.5359(4) 0.5866(5) 0.1825(8) 0.080(2) Uani 1 1 d .
H10A H 0.5249 0.6477 0.1275 0.096 Uiso 1 1 calc R
C11 C 0.5179(4) 0.5000 0.0922(10) 0.0472(19) Uani 1 2 d S
N1 N 0.5469(2) 0.9126(3) 0.7191(6) 0.0446(11) Uani 1 1 d .
N2 N 0.4675(6) 1.0000 0.8001(14) 0.023(3) Uani 0.50 2 d SPU
N2' N 0.4532(8) 1.0000 0.706(2) 0.059(4) Uani 0.50 2 d SPU
N3 N 0.5875(4) 0.5000 0.4383(9) 0.0572(19) Uani 1 2 d S
O1 O 0.6260(3) 0.6289(3) 0.7434(6) 0.0791(15) Uani 1 1 d .
O2 O 0.6991(7) 0.6453(13) 1.001(2) 0.082(5) Uani 0.50 1 d PU
O2' O 0.6740(8) 0.6267(13) 1.015(2) 0.073(4) Uani 0.50 1 d PU
O3 O 0.2328(5) 1.0000 0.6540(10) 0.092(2) Uani 1 2 d S
O4 O 0.2940(3) 1.0000 0.9205(10) 0.080(2) Uani 1 2 d S
O5 O 0.4695(7) 0.8318(10) 0.8021(13) 0.057(3) Uani 0.50 1 d PU
O5' O 0.4562(6) 0.8306(10) 0.7178(15) 0.061(3) Uani 0.50 1 d PU
O6 O 0.6323(3) 1.0000 0.6924(8) 0.0703(18) Uani 1 2 d S
Na1 Na 0.74998(17) 0.5000 1.1289(5) 0.0664(10) Uani 1 2 d S
O1W O 0.7311(15) 0.585(2) 1.350(4) 0.092(8) Uani 0.25 1 d PU
O1W' O 0.7160(12) 0.5401(16) 1.327(3) 0.079(7) Uani 0.25 1 d PU
O2W O 0.7464(10) 0.7232(18) 1.345(2) 0.442(13) Uani 1 1 d .
H2WA H 0.7426 0.7794 1.3864 0.531 Uiso 1 1 d R
H2WB H 0.7723 0.6787 1.4070 0.531 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O1 128.9(3) . 6_565
O1 Zn1 O3 113.45(17) . 3_545
O1 Zn1 O3 113.45(17) 6_565 3_545
O1 Zn1 N3 97.31(17) . .
O1 Zn1 N3 97.31(17) 6_565 .
O3 Zn1 N3 95.5(3) 3_545 .
O1 Zn1 Na1 81.31(14) . .
O1 Zn1 Na1 81.31(14) 6_565 .
O3 Zn1 Na1 87.9(3) 3_545 .
N3 Zn1 Na1 176.6(2) . .
O5' C1 O5 31.5(6) . .
O5' C1 N1 118.1(8) . .
O5 C1 N1 122.8(8) . .
O5' C1 N2' 119.4(9) . .
O5 C1 N2' 126.3(10) . .
N1 C1 N2' 110.8(8) . .
O5' C1 N2 125.5(9) . .
O5 C1 N2 113.4(9) . .
N1 C1 N2 116.2(6) . .
N2' C1 N2 30.7(7) . .
O6 C2 N1 121.6(3) . .
O6 C2 N1 121.6(3) . 6_575
N1 C2 N1 116.8(7) . 6_575
N1 C3 C4 112.0(5) . .
C3 C4 C5 113.5(5) . .
O2' C5 O2 30.5(10) . .
O2' C5 O1 123.1(10) . .
O2 C5 O1 123.6(10) . .
O2' C5 C4 119.0(9) . .
O2 C5 C4 118.0(10) . .
O1 C5 C4 115.6(6) . .
C7 C6 C7' 33.4(11) . .
C7 C6 N2 114.9(9) . .
C7' C6 N2 81.5(13) . .
C7 C6 N2' 92.9(9) . .
C7' C6 N2' 59.5(13) . .
N2 C6 N2' 22.0(6) . .
C7' C7 C8 171(3) . .
C7' C7 C6 75(2) . .
C8 C7 C6 96.2(17) . .
C7' C7 C8' 171(3) . .
C8 C7 C8' 17.8(15) . .
C6 C7 C8' 114.0(17) . .
C7 C7' C6 72(2) . .
C7 C7' N2' 148(3) . .
C6 C7' N2' 76.0(14) . .
O4 C8 C7 150(3) . .
O4 C8 O3 110.6(15) . .
C7 C8 O3 99.7(17) . .
O3 C8' O4 129.0(18) . .
O3 C8' C7 117(2) . .
O4 C8' C7 114(2) . .
N3 C9 C10 122.3(6) . .
C11 C10 C9 121.0(6) . .
C10 C11 C10 115.8(8) . 6_565
C10 C11 C11 122.1(4) . 5_665
C10 C11 C11 122.1(4) 6_565 5_665
C2 N1 C1 123.6(5) . .
C2 N1 C3 119.0(5) . .
C1 N1 C3 117.2(5) . .
N2' N2 C1 72.6(9) . 6_575
N2' N2 C1 72.6(9) . .
C1 N2 C1 117.1(9) 6_575 .
N2' N2 C6 103(2) . .
C1 N2 C6 119.0(5) 6_575 .
C1 N2 C6 119.0(5) . .
N2 N2' C1 76.7(11) . 6_575
N2 N2' C1 76.7(11) . .
C1 N2' C1 120.9(13) 6_575 .
N2 N2' C7' 99(2) . .
C1 N2' C7' 117.9(7) 6_575 .
C1 N2' C7' 117.9(7) . .
N2 N2' C6 54.8(17) . .
C1 N2' C6 102.9(9) 6_575 .
C1 N2' C6 102.9(9) . .
C7' N2' C6 44.5(9) . .
C9 N3 C9 117.7(8) 6_565 .
C9 N3 Zn1 120.9(4) 6_565 .
C9 N3 Zn1 120.9(4) . .
C5 O1 Zn1 127.8(4) . .
O2' O2 C5 74(2) . .
O2' O2 Na1 82(3) . .
C5 O2 Na1 138.5(12) . .
O2 O2' C5 76(3) . .
O2 O2' Na1 82(3) . .
C5 O2' Na1 139.4(11) . .
C8' O3 C8 0.0(15) . .
C8' O3 Zn1 122.2(13) . 3_455
C8 O3 Zn1 122.2(8) . 3_455
C8 O4 C8' 18.3(14) . .
C8 O4 Na1 163.8(14) . 3_455
C8' O4 Na1 145.4(10) . 3_455
O5' O5 C1 71(2) . .
O5 O5' C1 77(2) . .
C2 O6 Na1 136.3(6) . 7_667
O1W' Na1 O1W' 28.5(12) . 6_565
O1W' Na1 O2' 96.9(7) . 6_565
O1W' Na1 O2' 75.9(7) 6_565 6_565
O1W' Na1 O2' 75.9(7) . .
O1W' Na1 O2' 96.9(7) 6_565 .
O2' Na1 O2' 95.2(9) 6_565 .
O1W' Na1 O2 110.3(8) . 6_565
O1W' Na1 O2 86.0(7) 6_565 6_565
O2' Na1 O2 16.2(5) 6_565 6_565
O2' Na1 O2 106.9(4) . 6_565
O1W' Na1 O2 86.0(7) . .
O1W' Na1 O2 110.3(8) 6_565 .
O2' Na1 O2 106.9(4) 6_565 .
O2' Na1 O2 16.2(5) . .
O2 Na1 O2 115.8(9) 6_565 .
O1W' Na1 O4 165.4(6) . 3_545
O1W' Na1 O4 165.4(6) 6_565 3_545
O2' Na1 O4 95.8(4) 6_565 3_545
O2' Na1 O4 95.8(4) . 3_545
O2 Na1 O4 83.5(5) 6_565 3_545
O2 Na1 O4 83.5(5) . 3_545
O1W' Na1 O1W 16.0(9) . .
O1W' Na1 O1W 43.2(9) 6_565 .
O2' Na1 O1W 112.3(9) 6_565 .
O2' Na1 O1W 71.5(8) . .
O2 Na1 O1W 126.2(9) 6_565 .
O2 Na1 O1W 77.9(8) . .
O4 Na1 O1W 149.7(8) 3_545 .
O1W' Na1 O1W 43.2(9) . 6_565
O1W' Na1 O1W 16.0(9) 6_565 6_565
O2' Na1 O1W 71.5(8) 6_565 6_565
O2' Na1 O1W 112.3(9) . 6_565
O2 Na1 O1W 77.9(8) 6_565 6_565
O2 Na1 O1W 126.2(9) . 6_565
O4 Na1 O1W 149.7(8) 3_545 6_565
O1W Na1 O1W 56.4(14) . 6_565
O1W' Na1 O6 94.9(7) . 7_667
O1W' Na1 O6 94.9(7) 6_565 7_667
O2' Na1 O6 132.4(4) 6_565 7_667
O2' Na1 O6 132.4(4) . 7_667
O2 Na1 O6 119.8(4) 6_565 7_667
O2 Na1 O6 119.8(4) . 7_667
O4 Na1 O6 81.7(2) 3_545 7_667
O1W Na1 O6 87.1(7) . 7_667
O1W Na1 O6 87.1(7) 6_565 7_667
O1W' Na1 Zn1 126.4(6) . .
O1W' Na1 Zn1 126.4(7) 6_565 .
O2' Na1 Zn1 60.5(4) 6_565 .
O2' Na1 Zn1 60.5(4) . .
O2 Na1 Zn1 60.5(5) 6_565 .
O2 Na1 Zn1 60.5(5) . .
O4 Na1 Zn1 55.48(18) 3_545 .
O1W Na1 Zn1 129.5(7) . .
O1W Na1 Zn1 129.5(7) 6_565 .
O6 Na1 Zn1 137.2(2) 7_667 .
O1W' O1W O1W' 17(3) . 6_565
O1W' O1W Na1 63(4) . .
O1W' O1W Na1 61.5(15) 6_565 .
O1W O1W' O1W' 153(4) . 6_565
O1W O1W' O1W 142(5) . 6_565
O1W' O1W' O1W 10.5(15) 6_565 6_565
O1W O1W' Na1 101(5) . .
O1W' O1W' Na1 75.8(6) 6_565 .
O1W O1W' Na1 75.3(17) 6_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.912(4) .
Zn1 O1 1.912(4) 6_565
Zn1 O3 1.921(8) 3_545
Zn1 N3 2.074(7) .
Zn1 Na1 3.573(4) .
C1 O5' 1.221(14) .
C1 O5 1.260(14) .
C1 N1 1.385(7) .
C1 N2' 1.404(10) .
C1 N2 1.432(8) .
C2 O6 1.222(9) .
C2 N1 1.374(6) .
C2 N1 1.374(6) 6_575
C3 N1 1.479(6) .
C3 C4 1.507(8) .
C4 C5 1.520(8) .
C5 O2' 1.228(16) .
C5 O2 1.238(17) .
C5 O1 1.244(7) .
C6 C7 1.39(2) .
C6 C7' 1.41(2) .
C6 N2 1.638(18) .
C6 N2' 1.95(2) .
C7 C7' 0.80(3) .
C7 C8 1.349(10) .
C7 C8' 1.50(3) .
C7' N2' 1.73(3) .
C8 O4 1.15(2) .
C8 O3 1.48(3) .
C8' O3 1.01(2) .
C8' O4 1.39(3) .
C9 N3 1.324(7) .
C9 C10 1.375(9) .
C10 C11 1.368(8) .
C11 C10 1.368(8) 6_565
C11 C11 1.482(16) 5_665
N2 N2' 0.751(16) .
N2 C1 1.432(8) 6_575
N2' C1 1.404(10) 6_575
N3 C9 1.324(7) 6_565
O2 O2' 0.65(2) .
O2 Na1 2.296(17) .
O2' Na1 2.296(16) .
O3 Zn1 1.921(8) 3_455
O4 Na1 2.346(9) 3_455
O5 O5' 0.674(13) .
O6 Na1 2.404(7) 7_667
Na1 O1W' 2.18(3) .
Na1 O1W' 2.18(3) 6_565
Na1 O2' 2.296(16) 6_565
Na1 O2 2.296(17) 6_565
Na1 O4 2.346(9) 3_545
Na1 O1W 2.40(3) .
Na1 O1W 2.40(3) 6_565
Na1 O6 2.404(7) 7_667
O1W O1W' 0.67(3) .
O1W O1W' 1.70(4) 6_565
O1W' O1W' 1.07(4) 6_565
O1W' O1W 1.70(4) 6_565
